PubChemLite - Chlorojanerin (C19H23ClO7)

Structural Information

Molecular Formula

SMILES

C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H]([C@@]3(CCl)O)O)OC(=O)C2=C)OC(=O)C(=C)CO

InChI

InChI=1S/C19H23ClO7/c1-8-4-12(26-17(23)9(2)6-21)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-20/h11-16,21-22,25H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1

InChIKey

UHEMKMBRGXUBMJ-URUZQALBSA-N

Compound name

[(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	399.12050	187.8
[M+Na]+	421.10244	194.2
[M-H]-	397.10594	191.0
[M+NH4]+	416.14704	203.5
[M+K]+	437.07638	192.2
[M+H-H2O]+	381.11048	186.7
[M+HCOO]-	443.11142	193.1
[M+CH3COO]-	457.12707	215.9
[M+Na-2H]-	419.08789	182.8
[M]+	398.11267	185.6
[M]-	398.11377	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.12050

187.8

[M+Na]+

421.10244

194.2

[M-H]-

397.10594

191.0

[M+NH4]+

416.14704

203.5

[M+K]+

437.07638

192.2

[M+H-H2O]+

381.11048

186.7

[M+HCOO]-

443.11142

193.1

[M+CH3COO]-

457.12707

215.9

[M+Na-2H]-

419.08789

182.8

[M]+

398.11267

185.6

[M]-

398.11377

185.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chlorojanerin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe